(2E)-2-[(5-methoxy-1-methyl-1H-indol-3-yl)methylidene]-6-[(3-methylbut-2-en-1-yl)oxy]-2,3-dihydro-1-benzofuran-3-one

• ChemBase ID: 219580
• Molecular Formular: C24H23NO4
• Molecular Mass: 389.44372
• Monoisotopic Mass: 389.16270822
• SMILES: C\1(=C/c2c3c(n(c2)C)ccc(c3)OC)/C(=O)c2c(O1)cc(cc2)OCC=C(C)C
• Canonical SMILES: COc1ccc2c(c1)c(/C=C\1/Oc3c(C1=O)ccc(c3)OCC=C(C)C)cn2C
• InChI: InChI=1S/C24H23NO4/c1-15(2)9-10-28-18-5-7-19-22(13-18)29-23(24(19)26)11-16-14-25(3)21-8-6-17(27-4)12-20(16)21/h5-9,11-14H,10H2,1-4H3/b23-11+
• InChIKey: ZNEJXXBNJCFAPZ-FOKLQQMPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-2-[(5-methoxy-1-methyl-1H-indol-3-yl)methylidene]-6-[(3-methylbut-2-en-1-yl)oxy]-2,3-dihydro-1-benzofuran-3-one
• IUPAC Traditional name: (2E)-2-[(5-methoxy-1-methylindol-3-yl)methylidene]-6-[(3-methylbut-2-en-1-yl)oxy]-1-benzofuran-3-one

Database IDs

• PubChem SID: 164275490
• PubChem CID: 16409480

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.570616
• LogD (pH = 7.4): 4.570616
• Log P: 4.570616
• Molar Refractivity: 115.0741 cm^3
• Polarizability: 44.409748 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds